3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol

C10H11F4NO2 — CID 170828543

IUPAC3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESNCC(O)C(O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H11F4NO2/c11-5-1-2-6(9(17)8(16)4-15)7(3-5)10(12,13)14/h1-3,8-9,16-17H,4,15H2
InChIKeyVWFNQTOJPYMTJD-UHFFFAOYSA-N
MW253.19 g/mol
LogP1.20
Rot. Bonds3

About 3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol

3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol (PubChem CID 170828543) has the molecular formula C10H11F4NO2 and a molecular weight of 253.19 g/mol. Its IUPAC name is 3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
PubChem CID170828543
Molecular FormulaC10H11F4NO2
Molecular Weight253.19 g/mol
Exact Mass253.07
IUPAC Name3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESNCC(O)C(O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H11F4NO2/c11-5-1-2-6(9(17)8(16)4-15)7(3-5)10(12,13)14/h1-3,8-9,16-17H,4,15H2
InChIKeyVWFNQTOJPYMTJD-UHFFFAOYSA-N
XLogP1.20
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanol
CID 129381916
3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860504
1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820398
3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828929
3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 117116266
3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol
CID 170829214
(1S)-2-fluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 131361853
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpentan-1-ol
CID 107892736
(1S,2R)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 131385611
4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171881913
1-(difluoromethyl)-4-fluoro-2-(trifluoromethyl)benzene
CID 46311777
5,5,5-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]pentan-1-ol
CID 115515699

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol (CID 170828543) is 3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol is NCC(O)C(O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol?
The InChIKey is VWFNQTOJPYMTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4NO2/c11-5-1-2-6(9(17)8(16)4-15)7(3-5)10(12,13)14/h1-3,8-9,16-17H,4,15H2.
What are the key properties of 3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol?
3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol has a molecular weight of 253.19 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 170828543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).